Skip to main content

Time-scale bridging potentials for realistic molecular dynamics simulations

Searching for OpenAIRE data...

Publications

Phonon broadening in high entropy alloys

Author(s): Fritz Körmann, Yuji Ikeda, Blazej Grabowski, Marcel H. F. Sluiter
Published in: npj Computational Materials, Issue 3/1, 2017, Page(s) 36, ISSN 2057-3960
DOI: 10.1038/s41524-017-0037-8

Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys

Author(s): S. B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, J. Neugebauer
Published in: Physical Review Materials, Issue 1/3, 2017, Page(s) 033610, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.1.033610

Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy

Author(s): Lukasz Rogal, Piotr Bobrowski, Fritz Körmann, Sergiy Divinski, Frank Stein, Blazej Grabowski
Published in: Scientific Reports, Issue 7/1, 2017, Page(s) 2209, ISSN 2045-2322
DOI: 10.1038/s41598-017-02385-w

Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures

Author(s): Xi Zhang, Blazej Grabowski, Fritz Körmann, Christoph Freysoldt, Jörg Neugebauer
Published in: Physical Review B, Issue 95/16, 2017, Page(s) 165126, ISSN 2469-9950
DOI: 10.1103/PhysRevB.95.165126

Efficient approach to compute melting properties fully from ab initio with application to Cu

Author(s): Li-Fang Zhu, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 96/22, 2017, Page(s) 224202, ISSN 2469-9950
DOI: 10.1103/PhysRevB.96.224202

Ab initio modelling of solute segregation energies to a general grain boundary

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Acta Materialia, Issue 132, 2017, Page(s) 138-148, ISSN 1359-6454
DOI: 10.1016/j.actamat.2017.04.024

Advanced data mining in field ion microscopy

Author(s): Shyam Katnagallu, Baptiste Gault, Blazej Grabowski, Jörg Neugebauer, Dierk Raabe, Ali Nematollahi
Published in: Materials Characterization, Issue 146, 2018, Page(s) 307, ISSN 1044-5803
DOI: 10.1016/j.matchar.2018.02.040

Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study

Author(s): Stockem, Irina; Bergman, Anders; Glensk, Albert; Hickel, Tilmann; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg; Alling, Björn
Published in: Physical Review Letters, Issue 1, 2018, ISSN 0031-9007
DOI: 10.1103/physrevlett.121.125902

Calculating free energies of point defects from ab initio

Author(s): Xi Zhang, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Published in: Computational Materials Science, Issue 148, 2018, Page(s) 249-259, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2018.02.042

Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review Materials, Issue 2/3, 2018, Page(s) 030601(R), ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.2.030601

Migration mechanisms of a faceted grain boundary

Author(s): R. Hadian, B. Grabowski, M. W. Finnis, J. Neugebauer
Published in: Physical Review Materials, Issue 2/4, 2018, Page(s) 043601, ISSN 2475-9953
DOI: 10.1103/PhysRevMaterials.2.043601

Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni

Author(s): Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Roger C. Reed
Published in: Physical Review B, Issue 97/21, 2018, Page(s) 214106, ISSN 2469-9950
DOI: 10.1103/PhysRevB.97.214106

Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys

Author(s): Yuji Ikeda, Blazej Grabowski, Fritz Körmann
Published in: Materials Characterization, Issue 147, 2018, Page(s) 464, ISSN 1044-5803
DOI: 10.1016/j.matchar.2018.06.019

Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires

Author(s): Gh. Ali Nematollahi, Blazej Grabowski, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 111, 2016, Page(s) 321-334, ISSN 1359-6454
DOI: 10.1016/j.actamat.2016.03.052

From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys

Author(s): Liang-Feng Huang, Blazej Grabowski, Jian Zhang, Min-Jie Lai, C. Cem Tasan, Stefanie Sandlöbes, Dierk Raabe, Jörg Neugebauer
Published in: Acta Materialia, Issue 113, 2016, Page(s) 311-319, ISSN 1359-6454
DOI: 10.1016/j.actamat.2016.04.059

A QM/MM approach for low-symmetry defects in metals

Author(s): Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Published in: Computational Materials Science, Issue 118, 2016, Page(s) 259-268, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2016.03.028

Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries

Author(s): R. Hadian, B. Grabowski, C. P. Race, J. Neugebauer
Published in: Physical Review B, Issue 94/16, 2016, Page(s) 165413, ISSN 2469-9950
DOI: 10.1103/PhysRevB.94.165413

Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition

Author(s): Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Published in: Physical Review B, Issue 92/13, 2015, Page(s) 134107, ISSN 1098-0121
DOI: 10.1103/PhysRevB.92.134107

Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

Author(s): B. Alling, F. Körmann, B. Grabowski, A. Glensk, I. A. Abrikosov, J. Neugebauer
Published in: Physical Review B, Issue 93/22, 2016, Page(s) 224411, ISSN 2469-9950
DOI: 10.1103/PhysRevB.93.224411

Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Author(s): Won-Seok Ko, Sascha B. Maisel, Blazej Grabowski, Jong Bae Jeon, Jörg Neugebauer
Published in: Acta Materialia, Issue 123, 2017, Page(s) 90-101, ISSN 1359-6454
DOI: 10.1016/j.actamat.2016.10.019

Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment

Author(s): Hyun Oh, Duancheng Ma, Gerard Leyson, Blazej Grabowski, Eun Park, Fritz Körmann, Dierk Raabe
Published in: Entropy, Issue 18/9, 2016, Page(s) 321, ISSN 1099-4300
DOI: 10.3390/e18090321

A machine learning approach to model solute grain boundary segregation

Author(s): Liam Huber, Raheleh Hadian, Blazej Grabowski and Jörg Neugebauer
Published in: npj Computational Materials, Issue 4, 2018, Page(s) 64, ISSN 2057-3960
DOI: 10.1038/s41524-018-0122-7

Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni

Author(s): Xi Zhang, B. Grabowski, F. Körmann, A. V. Ruban, Y. Gong, R. C. Reed, T. Hickel and J. Neugebauer
Published in: Physical Review B, Issue 98, 2018, Page(s) 224106, ISSN 2469-9969
DOI: 10.1103/physrevb.98.224106

An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al

Author(s): Sedigheh Bigdeli, Li-Fang Zhu, Albert Glensk, Blazej Grabowski, Bonnie Lindahl, Tilmann Hickel, Malin Selleby
Published in: Calphad, Issue 65, 2019, Page(s) 79-85, ISSN 0364-5916
DOI: 10.1016/j.calphad.2019.02.008

Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function

Author(s): N.V. Malyar, B. Grabowski, G. Dehm, C. Kirchlechner
Published in: Acta Materialia, Issue 161, 2018, Page(s) 412-419, ISSN 1359-6454
DOI: 10.1016/j.actamat.2018.09.045

Basal slip in Laves phases: The synchroshear dislocation

Author(s): Julien Guénolé, Fatim-Zahra Mouhib, Liam Huber, Blazej Grabowski, Sandra Korte-Kerzel
Published in: Scripta Materialia, Issue 166, 2019, Page(s) 134-138, ISSN 1359-6462
DOI: 10.1016/j.scriptamat.2019.03.016